N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide

C23H14FN3O3S2 — CID 41109923

IUPACN-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N(Cc1ccccc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C23H14FN3O3S2/c24-17-7-4-8-19-21(17)25-23(32-19)26(13-14-5-2-1-3-6-14)22(28)20-12-15-11-16(27(29)30)9-10-18(15)31-20/h1-12H,13H2
InChIKeyWNVJANMMRMXWNL-UHFFFAOYSA-N
MW463.52 g/mol
LogP6.41
Rot. Bonds5

About N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide

N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 41109923) has the molecular formula C23H14FN3O3S2 and a molecular weight of 463.52 g/mol. Its IUPAC name is N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID41109923
Molecular FormulaC23H14FN3O3S2
Molecular Weight463.52 g/mol
Exact Mass463.05
IUPAC NameN-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
SMILESO=C(c1cc2cc([N+](=O)[O-])ccc2s1)N(Cc1ccccc1)c1nc2c(F)cccc2s1
InChIInChI=1S/C23H14FN3O3S2/c24-17-7-4-8-19-21(17)25-23(32-19)26(13-14-5-2-1-3-6-14)22(28)20-12-15-11-16(27(29)30)9-10-18(15)31-20/h1-12H,13H2
InChIKeyWNVJANMMRMXWNL-UHFFFAOYSA-N
XLogP6.41
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.52
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 41055571
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 8670812
N-benzyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide
CID 41110089
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 16804307
N-(4-methyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 41055329
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 41109949
N-benzyl-3,5-dinitro-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16841720
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-oxochromene-2-carboxamide
CID 41109920
N-benzyl-3-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 41109971
N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-2-ylmethyl)-1-benzothiophene-2-carboxamide
CID 41055955
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
CID 40982929
N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-3,5-dinitrobenzamide
CID 41347642

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide (CID 41109923) is N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide is O=C(c1cc2cc([N+](=O)[O-])ccc2s1)N(Cc1ccccc1)c1nc2c(F)cccc2s1.
What is the InChIKey of N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is WNVJANMMRMXWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14FN3O3S2/c24-17-7-4-8-19-21(17)25-23(32-19)26(13-14-5-2-1-3-6-14)22(28)20-12-15-11-16(27(29)30)9-10-18(15)31-20/h1-12H,13H2.
What are the key properties of N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide?
N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4-fluoro-1,3-benzothiazol-2-yl)-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41109923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).